Molecular structure determination from NMR spectroscopy
First Claim
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1. A method for the determination of the molecular structure of a compound, the method comprising:
- a) obtaining one or more nuclear magnetic resonance spectroscopic measurements from the compound, wherein the one or more nuclear magnetic resonance spectroscopic measurements are selected from;
X spectra, multidimensional X—
X correlation experiments, multidimensional X—
Y correlation experiments, nuclear Overhauser effect measurements, rotational Overhauser effect measurements, and a combination thereof;
wherein X and Y refer to an active NMR nucleus, and wherein at least one of;
the X—
X correlation experiments and the X—
Y correlation experiments, are selected from;
1-bond correlation experiments, 2-bond correlation experiments, multiple bond correlation experiments, and a combination thereof;
b) determining internuclear distances from the nuclear magnetic resonance spectroscopic measurements; and
c) inputting internuclear distances to a distance-geometry algorithm to determine the probable structure(s) of the compound, wherein the compound has a molecular weight of less than 2000 Daltons and is not a protein.
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Abstract
Methods for the determination of the molecular structures of compounds are disclosed, the methods comprising obtaining NMR spectroscopic measurements of compounds, determining internuclear distances from the NMR measurements, and inputting the distances to an algorithm to determine probable structures. Optionally, constraints may be added and the algorithm repeated. Usually, the methods do not require comparisons to databases of spectra during the generation of possible structures.
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19 Claims
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1. A method for the determination of the molecular structure of a compound, the method comprising:
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a) obtaining one or more nuclear magnetic resonance spectroscopic measurements from the compound, wherein the one or more nuclear magnetic resonance spectroscopic measurements are selected from;
X spectra, multidimensional X—
X correlation experiments, multidimensional X—
Y correlation experiments, nuclear Overhauser effect measurements, rotational Overhauser effect measurements, and a combination thereof;
wherein X and Y refer to an active NMR nucleus, and wherein at least one of;
the X—
X correlation experiments and the X—
Y correlation experiments, are selected from;
1-bond correlation experiments, 2-bond correlation experiments, multiple bond correlation experiments, and a combination thereof;b) determining internuclear distances from the nuclear magnetic resonance spectroscopic measurements; and c) inputting internuclear distances to a distance-geometry algorithm to determine the probable structure(s) of the compound, wherein the compound has a molecular weight of less than 2000 Daltons and is not a protein. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19)
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Specification